3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol

C18H29NOS — CID 20573536

IUPAC3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol
SMILESCC(c1ccc(SC2CCCCC2)cc1)C(O)CN(C)C
InChIInChI=1S/C18H29NOS/c1-14(18(20)13-19(2)3)15-9-11-17(12-10-15)21-16-7-5-4-6-8-16/h9-12,14,16,18,20H,4-8,13H2,1-3H3
InChIKeyJCXXQPDLTMCOCV-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.14
Rot. Bonds6

About 3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol

3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol (PubChem CID 20573536) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is 3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol.

Molecular Properties

Compound Name3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol
PubChem CID20573536
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol
SMILESCC(c1ccc(SC2CCCCC2)cc1)C(O)CN(C)C
InChIInChI=1S/C18H29NOS/c1-14(18(20)13-19(2)3)15-9-11-17(12-10-15)21-16-7-5-4-6-8-16/h9-12,14,16,18,20H,4-8,13H2,1-3H3
InChIKeyJCXXQPDLTMCOCV-UHFFFAOYSA-N
XLogP4.14
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol?
The IUPAC name of 3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol (CID 20573536) is 3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol.
What is the SMILES notation for 3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol?
The canonical SMILES for 3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol is CC(c1ccc(SC2CCCCC2)cc1)C(O)CN(C)C.
What is the InChIKey of 3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol?
The InChIKey is JCXXQPDLTMCOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-14(18(20)13-19(2)3)15-9-11-17(12-10-15)21-16-7-5-4-6-8-16/h9-12,14,16,18,20H,4-8,13H2,1-3H3.
What are the key properties of 3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol?
3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol has a molecular weight of 307.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylsulfanylphenyl)-1-(dimethylamino)butan-2-ol is sourced from PubChem (CID 20573536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).